Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|

integer, | intent(in) | :: | nI(nel) |
|||

integer, | intent(in) | :: | ex(2,2) |
|||

logical, | intent(in) | :: | tpar |

```
function get_offdiag_helement_k_sp_hub(nI, ex, tpar) result(hel)
! this routine is called for the double excitations in the
! k-space hubbard. in case of transcorrelation, this can also be
! spin-parallel excitations now. the triple excitation have a
! seperate routine!
! The result does not depend on nI!
integer, intent(in) :: nI(nel), ex(2, 2)
logical, intent(in) :: tpar
HElement_t(dp) :: hel
integer :: src(2), tgt(2), ij(2), ab(2), spin
type(symmetry) :: k_sym_a, k_sym_b, k_sym_c, k_sym_d
real(dp) :: sgn
src = get_src(ex)
tgt = get_tgt(ex)
if (.not. t_trans_corr_2body) then
if (same_spin(src(1), src(2)) .or. same_spin(tgt(1), tgt(2))) then
hel = h_cast(0.0_dp)
return
end if
else
! if src has same spin but tgt has opposite spin -> 0 mat ele
if (same_spin(src(1), src(2)) .and. (.not. same_spin(tgt(1), tgt(2)) &
.or. .not. same_spin(src(1), tgt(1)))) then
hel = h_cast(0.0_dp)
return
end if
end if
ij = get_spatial(src)
ab = get_spatial(tgt)
! that about the spin?? must spin(a) be equal spin(i) and same for
! b and j? does this have an effect on the sign of the matrix element?
! in the case of 2-body transcorrelation, parallel spin double exciattions
! are possible todo: check if we get the coulomb and exchange contributions
! correct..
! the U part is still just the the spin-opposite part
! damn... i need a sign convention here too..
if (same_spin(src(1), tgt(1)) .and. same_spin(src(2), tgt(2))) then
hel = get_umat_kspace(ij(1), ij(2), ab(1), ab(2))
else if (same_spin(src(1), tgt(2)) .and. same_spin(src(2), tgt(1))) then
hel = -get_umat_kspace(ij(1), ij(2), ab(1), ab(2))
end if
! if hel == 0, due to momentum conservation violation we can already
! exit here, since this means this excitation is just no possible!
! is hel only 0 due to momentum conservation?
if (abs(hel) < EPS) return
if (t_trans_corr) then
! do something
! here the one-body term with out (-t) is necessary
! optimized version:
hel = hel * exp(trans_corr_param / 2.0_dp * &
(epsilon_kvec(G1(src(1))%Sym) + epsilon_kvec(G1(src(2))%Sym) &
- epsilon_kvec(G1(tgt(1))%Sym) - epsilon_kvec(G1(tgt(2))%Sym)))
end if
if (t_trans_corr_2body) then
! i need the k-vector of the transferred momentum..
! i am not sure if the orbitals involved in ex() are every
! re-shuffled.. if yes, it is not so easy in the spin-parallel
! case to reobtain the transferred momentum. although it must be
! possible. for now just assume (ex(2,2)) is the final orbital b
! with momentum k_i + k_j - k_a and we need the
! k_j - k_a momentum
if (same_spin(src(1), src(2))) then
spin = get_spin_pn(src(1))
! we need the spin of the excitation here if it is parallel
! in the same-spin case, this is the only contribution to the
! matrix element
! and maybe i have to take the sign additionally into
! account here?? or is this taken care of with tpar??
! thanks to Manu i have figured it out. we have to take
! the momentum between the to equally possible excitations:
! c^+_b c^+_a c_q c_p with W(q-a)
! and
!-c^+_b c^+_a c_p c_q with W(p-a)
! with one of the orbital spins.
! i think it doesnt matter, which one.
! although for the sign it maybe does.. check thate
! TODO: i am not sure about the sign here...
! with a + i get nice symmetric results.. but i am really
! not sure damn.. ask ALI!
! i have to define an order of the input!
! maybe only look at i < j and a < b, as in the rest of the
! code! and then take the symmetrized matrix element
src = [minval(src), maxval(src)]
tgt = [minval(tgt), maxval(tgt)]
k_sym_a = SymTable(G1(src(1))%sym%s, SymConjTab(G1(tgt(1))%sym%s))
k_sym_b = SymTable(G1(src(1))%sym%s, SymConjTab(G1(tgt(2))%sym%s))
! yes this is it below! i just have to be sure that src and
! tgt are ordered.. we need a convention for these matrix
! elements!
spin = get_spin_pn(src(1))
hel = (same_spin_transcorr_factor(nI, k_sym_a, spin) &
- same_spin_transcorr_factor(nI, k_sym_b, spin))! &
else
! else we need the opposite spin contribution
! the two-body contribution needs two k-vector inputs.
! figure out what momentum is necessary there!
! i need the transferred momentum
! and the momentum of other involved electron
! which by definition of k, is always ex(1,2) todo:
! check if this works as intented
! TODO no it is not!! I have to get the signed contribution
! here correct.. order in EX is not ensured!
! see above for same-spin excitations!
! what is k-vec now??
! this seems to have the correct symmetry..
! todo.. still the check if i need 1/2 factor or smth..
! and not sure about the sign between those two..
! here i am still not sure why i need two factors..
! i think i could get away with a convention, which momentum
! to take depending on the spin.. or i just symmetrize it..
! which hopefully is ok..
! because if i put it like that with k and -k it apparently
! cancels..
! maybe i also need a convention of an ordered input of ex..
sgn = 1.0_dp
! also adapt this two body factor.. i hope this is correct now
if (same_spin(src(1), tgt(1))) then
! i need the right hole-momenta
k_sym_c = G1(tgt(1))%sym
k_sym_d = G1(tgt(2))%sym
sgn = 1.0_dp
else
k_sym_c = G1(tgt(2))%sym
k_sym_d = G1(tgt(1))%sym
sgn = -1.0_dp
end if
hel = hel + sgn * (two_body_transcorr_factor(G1(src(1))%sym, k_sym_c) &
+ two_body_transcorr_factor(G1(src(2))%sym, k_sym_d))
! and now the 3-body contribution:
! which also needs the third involved mometum, which then
! again is ex(1,1)
! todo.. figure out spins!
! also check that! which electron momentum one has to take!
! maybe this cancels in the end.. who knows..
! what should i take as the spin here?? electron 1 or 2?
! i have to account for the sum of both possible spin
! influences!! damn.. todo!
! and this then determines which momentum i have to take.. or?
hel = hel + sgn * (three_body_transcorr_fac(nI, G1(src(1))%sym, &
G1(src(2))%sym, k_sym_c, get_spin_pn(src(1))) &
+ three_body_transcorr_fac(nI, G1(src(2))%sym, &
G1(src(1))%sym, k_sym_d, get_spin_pn(src(2))))
end if
end if
if (tpar) hel = -hel
end function get_offdiag_helement_k_sp_hub
```

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